Gaussian 09 GINC-KIMIK2159 CBGUSER 000156267 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.24899999999985 0 1 AuxInfo=1/0/N:11,12,14,15,16,17,6,20,18,8,9,19,5,10,13,7,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,17.2/rA:42SONN2CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1s6;s3s7;s7;s5;s5;s1;s10;s10;s13s14;s13s15;s3;s3s4;s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18814.inp" -scrdir="/scratch/" chk=000156267.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 20 8 13 7 41 9 18 19 19 20 6 11 12 21 8 22 23 9 10 24 25 26 27 28 14 15 29 30 31 32 33 34 16 17 16 35 17 36 37 38 20 39 40 42 1.8172 1.7891 1.4351 0.9725 1.458 1.3573 1.3581 1.3146 1.3725 1.5416 1.5307 1.5295 1.0971 1.5277 1.0978 1.0981 1.5436 1.4913 1.0972 1.0929 1.0934 1.0974 1.0968 1.3948 1.3949 1.0961 1.0945 1.095 1.0944 1.0957 1.0949 1.3914 1.3913 1.395 1.0868 1.3948 1.0865 1.087 1.0868 1.3751 1.0806 1.0814 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 7 9 9 18 19 6 6 6 11 11 12 5 5 5 8 8 22 2 2 2 9 9 10 1 1 1 6 6 25 3 3 3 7 7 27 7 7 14 5 5 5 29 29 30 5 5 5 32 32 33 1 1 16 10 10 16 10 10 17 13 13 14 13 13 15 3 3 20 3 3 4 4 4 18 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 41 18 19 19 20 11 12 21 12 21 21 8 22 23 22 23 23 9 10 24 10 24 24 6 25 26 25 26 26 7 27 28 27 28 28 14 15 15 29 30 31 30 31 31 32 33 34 33 34 34 16 17 17 16 35 35 17 36 36 14 37 37 15 38 38 20 39 39 4 40 40 18 42 42 101.3818 107.4507 125.7751 125.7213 108.5037 104.758 109.8284 112.456 107.7789 109.6932 108.6047 108.3794 113.0555 108.5647 108.5918 109.9436 109.7588 106.716 107.8948 109.3742 106.6756 114.0285 108.6768 109.9163 110.4408 108.6804 107.34 110.3918 111.3611 108.5275 113.3553 107.4826 107.6064 110.1851 111.9677 105.867 119.9953 120.0023 120.0024 109.9336 112.574 111.1847 106.935 107.4194 108.5747 112.3425 110.2577 110.7736 107.3417 108.2767 107.6713 119.7471 119.7542 120.4987 119.9964 120.9038 119.0997 119.9997 121.1136 118.8828 119.7484 121.2258 119.0258 119.7544 121.5421 118.6993 104.3078 123.6154 132.0685 111.2682 123.1088 125.6229 111.1622 121.295 127.5422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 13 13 8 8 41 41 41 18 18 18 19 19 19 9 9 19 19 9 9 18 18 20 20 19 19 11 11 11 12 12 12 21 21 21 6 6 6 12 12 12 21 21 21 6 6 6 11 11 11 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 10 10 10 24 24 24 2 2 9 9 24 24 7 7 15 15 7 7 14 14 1 1 17 17 1 1 16 16 10 10 35 35 10 10 36 36 3 3 39 39 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 8 8 8 13 13 7 7 7 9 9 9 9 9 9 18 18 18 18 19 19 19 19 19 19 20 20 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 6 25 26 16 17 9 10 24 7 27 28 7 27 28 20 39 20 39 4 40 4 40 3 40 18 42 8 22 23 8 22 23 8 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 25 26 1 25 26 1 25 26 3 27 28 3 27 28 3 27 28 14 15 14 15 14 15 16 35 16 35 17 36 17 36 14 37 14 37 15 38 15 38 13 37 13 37 13 38 13 38 4 42 4 42 -179.9954 58.7701 -58.4214 120.0008 -60.0041 57.9107 -177.5397 -58.705 -90.0017 147.9889 34.3679 89.9742 -32.0352 -145.6562 179.9731 -0.9586 -0.0063 179.062 179.9998 -0.0824 -0.0208 179.897 0.0382 -179.8772 -0.0427 -179.7829 -58.8612 178.8628 63.1986 63.5944 -58.6816 -174.3457 -177.0109 60.7131 -54.951 -169.6508 71.2499 -50.8297 66.2705 -52.8288 -174.9083 -52.0138 -171.1132 66.8073 -67.3193 172.9979 53.9152 55.2126 -64.4702 176.4471 173.6365 53.9537 -65.129 179.9581 -59.8292 60.7947 -58.5401 61.6727 -177.7035 58.5545 178.7673 -60.6089 179.201 -60.3088 57.2328 57.4905 177.9806 -64.4777 -65.4932 54.9969 172.5386 115.7874 -64.1892 -123.3226 56.7008 -1.0163 179.0071 -179.9873 0.0807 -0.0107 -179.9427 179.9864 0.7175 0.0098 -179.2591 179.9909 -0.0491 -0.0043 179.9558 -179.9917 -0.7414 0.0034 179.2537 0.0079 -179.9531 179.9411 -0.0199 -0.0061 -179.2777 179.279 0.0074 0.0304 179.7504 -178.9244 0.7956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 233 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 70610 LenC2= 12116 LenP2D= 37517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.84D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00143 0.00269 0.00286 0.00337 0.00368 0.00391 0.00414 0.01070 0.01183 0.01588 0.01689 0.02047 0.02120 0.02149 0.02177 0.02189 0.02210 0.02253 0.02313 0.02327 0.02410 0.02489 0.03374 0.03446 0.04352 0.04719 0.04839 0.04882 0.05055 0.05145 0.05199 0.05270 0.05433 0.05451 0.05490 0.05546 0.05678 0.06069 0.06409 0.07966 0.08600 0.09508 0.10722 0.12407 0.12860 0.13789 0.15288 0.15815 0.15882 0.15970 0.15984 0.16002 0.16008 0.16014 0.16018 0.16045 0.16073 0.16076 0.16234 0.16469 0.17472 0.17583 0.18396 0.20226 0.20530 0.21642 0.21947 0.22148 0.22932 0.23036 0.23679 0.24002 0.24454 0.25053 0.25187 0.26332 0.26474 0.28707 0.29418 0.29577 0.29715 0.29984 0.33471 0.33849 0.33951 0.34006 0.34021 0.34093 0.34107 0.34136 0.34199 0.34228 0.34276 0.34343 0.34486 0.34504 0.34732 0.35059 0.35169 0.35200 0.35262 0.35833 0.35932 0.36071 0.37342 0.39743 0.41323 0.42342 0.44387 0.44557 0.46330 0.46643 0.47058 0.47856 0.49586 0.50913 0.52379 0.52897 0.62341 RFO step: Lambda=-1.22643235D-07. 1 2 3 0.00229052 0.00000231 0.00000000 0.00000137 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.57913 3.46397 2.78634 1.87257 2.77344 2.65155 2.64135 2.54612 2.65782 2.94517 2.92573 2.92587 2.09857 2.91009 2.09413 2.09427 2.95905 2.86816 2.09981 2.08409 2.08415 2.09286 2.08554 2.67727 2.67399 2.08941 2.09086 2.09038 2.09068 2.08934 2.09033 2.68177 2.67731 2.66268 2.07204 2.66767 2.06849 2.07043 2.06720 2.63909 2.05337 2.05663 2.05469 1.79462 1.91235 2.21647 2.20325 1.86257 1.83435 1.96271 1.96266 1.84303 1.93968 1.87397 1.87468 1.99344 1.89906 1.89721 1.90168 1.90245 1.86584 1.87987 1.87513 1.93475 1.97209 1.88691 1.91534 1.88778 1.88340 1.88272 1.94687 1.94584 1.91483 1.98627 1.88228 1.91644 1.89922 1.89441 1.88258 2.10561 2.10584 2.07127 1.93126 1.94760 1.94305 1.87239 1.88313 1.88352 1.94649 1.93149 1.94321 1.87310 1.88347 1.88323 2.03557 2.16752 2.08008 2.10913 2.09558 2.07846 2.10978 2.07978 2.09311 2.09858 2.09485 2.08975 2.09748 2.11067 2.07500 1.84733 2.12934 2.30641 1.95128 2.14081 2.19086 1.92923 2.11391 2.24004 -3.14050 1.03410 -1.03354 -3.13721 -0.00159 1.15100 -3.00269 -0.91004 -1.52723 2.64718 0.60013 1.56275 -0.54602 -2.59308 3.10208 -0.02579 0.00395 -3.12392 -3.10287 0.06034 -0.00431 -3.12429 0.00275 3.12198 -0.00013 -3.13933 -1.11290 3.04148 1.01552 1.09261 -1.03620 -3.06215 3.13185 1.00305 -1.02291 -3.01104 1.18863 -0.91699 1.05432 -1.02919 -3.13482 -0.99117 -3.07468 1.10288 -1.19170 3.00765 0.91321 1.02616 -1.05768 3.13107 3.07122 0.98738 -1.10706 3.11992 -1.09464 1.05274 -1.03590 1.03272 -3.10308 0.99438 3.06300 -1.07281 -3.05061 -0.95135 1.09307 1.16432 -3.01960 -0.97519 -0.95899 1.14027 -3.09850 2.59957 -0.57542 -1.61260 1.49560 0.49461 -2.68038 3.10117 -0.03618 -0.00768 3.13815 -3.10435 0.07196 0.00450 -3.10238 3.14019 0.00157 0.00426 -3.13436 3.14031 -0.00989 -0.00740 3.12559 0.00334 -3.14122 3.14073 -0.00382 0.00303 -3.13014 3.10965 -0.02352 -0.00244 3.13655 3.12347 -0.02074 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00007 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00010 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 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0.00023 0.00046 0.00045 0.00064 0.00053 0.00052 0.00072 -0.00006 0.00036 -0.00012 0.00030 0.00011 0.00031 0.00017 0.00037 -0.00013 -0.00034 0.00005 0.00023 0.00049 0.00074 0.00067 0.00016 0.00041 0.00034 0.00026 0.00051 0.00045 0.00020 0.00027 0.00031 0.00047 0.00054 0.00058 0.00023 0.00029 0.00034 0.00014 0.00026 0.00024 -0.00018 -0.00007 -0.00008 0.00015 0.00026 0.00025 0.00108 0.00095 0.00121 0.00097 0.00085 0.00111 0.00108 0.00096 0.00122 -0.00009 -0.00013 -0.00023 -0.00002 -0.00006 -0.00016 -0.00015 -0.00019 -0.00029 -0.00142 -0.00184 -0.00148 -0.00189 -0.00148 -0.00189 -0.00023 -0.00010 0.00018 0.00031 0.00012 0.00030 -0.00028 -0.00011 -0.00075 -0.00089 -0.00037 -0.00052 0.00068 0.00062 0.00028 0.00022 0.00014 0.00029 0.00002 0.00016 0.00005 0.00011 -0.00013 -0.00007 0.00005 -0.00015 -0.00044 -0.00064 -0.00010 -0.00006 0.00001 0.00000 -0.00006 0.00001 -0.00005 0.00000 -0.00003 0.00003 0.00001 0.00004 -0.00002 0.00005 0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00025 -0.00008 0.00004 -0.00004 0.00000 0.00004 -0.00002 0.00008 0.00002 -0.00006 -0.00001 -0.00001 -0.00003 0.00001 0.00007 0.00011 -0.00020 0.00004 -0.00006 -0.00010 0.00001 0.00005 0.00004 0.00006 0.00007 -0.00002 -0.00001 -0.00006 0.00001 0.00000 0.00007 -0.00005 0.00007 -0.00005 -0.00009 0.00004 0.00008 -0.00007 0.00000 0.00002 -0.00007 0.00003 -0.00003 -0.00002 0.00006 -0.00009 0.00000 0.00005 0.00000 0.00005 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00009 -0.00006 -0.00005 0.00044 0.00039 0.00019 0.00016 0.00018 0.00111 0.00116 0.00110 0.00103 0.00108 0.00102 0.00023 0.00018 0.00030 0.00025 -0.00033 -0.00006 -0.00039 -0.00012 0.00031 0.00003 -0.00012 -0.00006 0.00007 -0.00007 -0.00016 0.00003 -0.00010 -0.00019 0.00007 -0.00007 -0.00016 -0.00021 -0.00014 -0.00019 -0.00025 -0.00019 -0.00024 -0.00020 -0.00013 -0.00019 -0.00060 -0.00053 -0.00057 -0.00060 -0.00054 -0.00058 -0.00065 -0.00059 -0.00063 0.00016 0.00015 0.00012 0.00025 0.00024 0.00021 0.00024 0.00023 0.00020 -0.00006 -0.00010 -0.00013 0.00007 0.00002 0.00000 -0.00006 -0.00011 -0.00013 -0.00144 -0.00111 -0.00155 -0.00121 -0.00142 -0.00109 0.00031 0.00026 -0.00002 -0.00007 -0.00028 -0.00021 0.00005 0.00012 0.00003 0.00002 0.00008 0.00007 0.00000 0.00016 -0.00005 0.00011 -0.00005 -0.00003 0.00000 0.00001 -0.00002 -0.00017 -0.00009 -0.00024 -0.00012 -0.00018 -0.00006 -0.00012 0.00007 -0.00020 0.00010 -0.00004 0.00005 -0.00001 -0.00015 0.00000 -0.00002 0.00020 0.00003 0.00004 -0.00010 0.00016 -0.00002 -0.00007 0.00009 -0.00018 -0.00006 -0.00008 -0.00006 -0.00002 0.00001 -0.00010 0.00009 -0.00001 -0.00004 -0.00003 -0.00011 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00023 -0.00013 -0.00002 -0.00003 0.00006 0.00003 -0.00015 0.00004 -0.00003 -0.00020 0.00026 0.00012 0.00004 0.00004 -0.00008 -0.00013 -0.00001 0.00015 -0.00006 -0.00012 -0.00002 -0.00002 -0.00002 0.00023 -0.00024 0.00010 -0.00002 -0.00018 0.00013 0.00020 0.00011 -0.00011 0.00010 -0.00003 0.00002 -0.00010 0.00033 -0.00031 -0.00001 0.00006 -0.00038 0.00023 0.00006 -0.00006 0.00009 -0.00023 -0.00001 0.00006 -0.00002 0.00019 0.00001 -0.00018 0.00017 0.00001 0.00001 -0.00008 0.00007 0.00002 -0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00002 0.00008 -0.00006 -0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00003 -0.00004 0.00007 0.00027 0.00056 0.00027 -0.00014 -0.00059 0.00033 0.00021 0.00040 0.00157 0.00161 0.00174 0.00156 0.00160 0.00174 0.00016 0.00054 0.00017 0.00055 -0.00022 0.00025 -0.00023 0.00025 0.00018 -0.00031 -0.00007 0.00017 0.00055 0.00066 0.00051 0.00019 0.00030 0.00015 0.00034 0.00044 0.00029 -0.00001 0.00012 0.00011 0.00022 0.00035 0.00034 0.00003 0.00016 0.00015 -0.00045 -0.00027 -0.00033 -0.00078 -0.00060 -0.00066 -0.00050 -0.00032 -0.00038 0.00124 0.00110 0.00133 0.00122 0.00109 0.00132 0.00132 0.00118 0.00142 -0.00014 -0.00023 -0.00036 0.00005 -0.00004 -0.00016 -0.00021 -0.00030 -0.00042 -0.00286 -0.00294 -0.00303 -0.00310 -0.00290 -0.00298 0.00008 0.00016 0.00016 0.00024 -0.00015 0.00009 -0.00022 0.00002 -0.00071 -0.00087 -0.00029 -0.00044 0.00069 0.00078 0.00023 0.00032 0.00010 0.00025 0.00001 0.00017 0.00003 -0.00007 -0.00021 -0.00031 -0.00007 -0.00033 -0.00050 -0.00076 3.57920 3.46377 2.78644 1.87253 2.77350 2.65154 2.64120 2.54612 2.65781 2.94538 2.92575 2.92591 2.09847 2.91025 2.09410 2.09421 2.95914 2.86798 2.09974 2.08400 2.08409 2.09284 2.08555 2.67718 2.67408 2.08940 2.09081 2.09035 2.09057 2.08933 2.09028 2.68178 2.67729 2.66267 2.07203 2.66762 2.06851 2.07042 2.06720 2.63906 2.05334 2.05663 2.05468 1.79485 1.91222 2.21645 2.20322 1.86262 1.83437 1.96256 1.96270 1.84299 1.93948 1.87424 1.87480 1.99349 1.89909 1.89713 1.90155 1.90244 1.86599 1.87981 1.87502 1.93473 1.97207 1.88689 1.91557 1.88755 1.88350 1.88270 1.94669 1.94597 1.91503 1.98638 1.88217 1.91653 1.89919 1.89443 1.88247 2.10593 2.10552 2.07126 1.93132 1.94722 1.94328 1.87245 1.88307 1.88360 1.94627 1.93148 1.94327 1.87308 1.88365 1.88324 2.03539 2.16769 2.08009 2.10914 2.09550 2.07853 2.10980 2.07977 2.09309 2.09859 2.09489 2.08971 2.09746 2.11075 2.07494 1.84731 2.12933 2.30643 1.95125 2.14084 2.19086 1.92920 2.11387 2.24011 -3.14024 1.03465 -1.03327 -3.13735 -0.00218 1.15134 -3.00249 -0.90963 -1.52566 2.64879 0.60187 1.56431 -0.54442 -2.59134 3.10225 -0.02525 0.00412 -3.12338 -3.10309 0.06060 -0.00454 -3.12404 0.00293 3.12167 -0.00020 -3.13916 -1.11235 3.04214 1.01603 1.09280 -1.03590 -3.06201 3.13219 1.00349 -1.02262 -3.01105 1.18876 -0.91688 1.05454 -1.02884 -3.13448 -0.99114 -3.07453 1.10303 -1.19215 3.00738 0.91289 1.02537 -1.05829 3.13041 3.07071 0.98706 -1.10743 3.12116 -1.09354 1.05408 -1.03468 1.03381 -3.10176 0.99570 3.06418 -1.07139 -3.05075 -0.95158 1.09271 1.16437 -3.01964 -0.97535 -0.95920 1.13998 -3.09892 2.59671 -0.57836 -1.61563 1.49249 0.49170 -2.68336 3.10125 -0.03602 -0.00752 3.13840 -3.10450 0.07205 0.00427 -3.10237 3.13947 0.00070 0.00397 -3.13481 3.14099 -0.00910 -0.00718 3.12591 0.00344 -3.14097 3.14075 -0.00366 0.00306 -3.13020 3.10943 -0.02383 -0.00250 3.13622 3.12297 -0.02150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000016 0.009701 0.002290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.235234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 20 8 13 7 41 9 18 19 19 20 6 11 12 21 8 22 23 9 10 24 25 26 27 28 14 15 29 30 31 32 33 34 16 17 16 35 17 36 37 38 20 39 40 42 1.894 1.8331 1.4745 0.9909 1.4676 1.4031 1.3977 1.3473 1.4065 1.5585 1.5482 1.5483 1.1105 1.54 1.1082 1.1082 1.5659 1.5178 1.1112 1.1029 1.1029 1.1075 1.1036 1.4168 1.415 1.1057 1.1064 1.1062 1.1063 1.1056 1.1062 1.4191 1.4168 1.409 1.0965 1.4117 1.0946 1.0956 1.0939 1.3965 1.0866 1.0883 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 7 9 9 18 19 6 6 6 11 11 12 5 5 5 8 8 22 2 2 2 9 9 10 1 1 1 6 6 25 3 3 3 7 7 27 7 7 14 5 5 5 29 29 30 5 5 5 32 32 33 1 1 16 10 10 16 10 10 17 13 13 14 13 13 15 3 3 20 3 3 4 4 4 18 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 41 18 19 19 20 11 12 21 12 21 21 8 22 23 22 23 23 9 10 24 10 24 24 6 25 26 25 26 26 7 27 28 27 28 28 14 15 15 29 30 31 30 31 31 32 33 34 33 34 34 16 17 17 16 35 35 17 36 36 14 37 37 15 38 38 20 39 39 4 40 40 18 42 42 102.8241 109.5696 126.9944 126.237 106.7173 105.1004 112.4548 112.4521 105.5977 111.1357 107.3709 107.4111 114.2159 108.8079 108.702 108.9583 109.0024 106.9049 107.7084 107.4371 110.8529 112.9925 108.1119 109.7407 108.162 107.9109 107.8719 111.5473 111.4884 109.7115 113.805 107.8467 109.8038 108.817 108.5418 107.8636 120.6423 120.6556 118.6752 110.6529 111.5892 111.3283 107.2801 107.8952 107.9176 111.5258 110.6662 111.3376 107.3208 107.9147 107.901 116.6295 124.1896 119.18 120.8445 120.068 119.0871 120.8816 119.1624 119.9262 120.2398 120.0262 119.7338 120.1769 120.9325 118.8888 105.8445 122.0022 132.1474 111.8003 122.6596 125.5272 110.5369 121.118 128.3449 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 13 13 13 8 8 41 41 41 18 18 18 19 19 19 9 9 19 19 9 9 18 18 20 20 19 19 11 11 11 12 12 12 21 21 21 6 6 6 12 12 12 21 21 21 6 6 6 11 11 11 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 10 10 10 24 24 24 2 2 9 9 24 24 7 7 15 15 7 7 14 14 1 1 17 17 1 1 16 16 10 10 35 35 10 10 36 36 3 3 39 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 8 8 8 13 13 7 7 7 9 9 9 9 9 9 18 18 18 18 19 19 19 19 19 19 20 20 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 6 25 26 16 17 9 10 24 7 27 28 7 27 28 20 39 20 39 4 40 4 40 3 40 18 42 8 22 23 8 22 23 8 22 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 25 26 1 25 26 1 25 26 3 27 28 3 27 28 3 27 28 14 15 14 15 14 15 16 35 16 35 17 36 17 36 14 37 14 37 15 38 15 38 13 37 13 37 13 38 13 38 4 42 4 -179.9377 59.2493 -59.2175 -179.7487 -0.091 65.9476 -172.0415 -52.1412 -87.5039 151.6724 34.385 89.5388 -31.2849 -148.5724 177.7362 -1.4778 0.2264 -178.9876 -177.7813 3.4574 -0.2472 -179.0085 0.1574 178.8761 -0.0074 -179.8705 -63.7646 174.2639 58.1852 62.6017 -59.3698 -175.4485 179.442 57.4705 -58.6082 -172.5197 68.1036 -52.5398 60.4083 -58.9684 -179.6118 -56.7898 -176.1665 63.1901 -68.2791 172.3257 52.3233 58.7944 -60.6008 179.3968 175.9679 56.5727 -63.4296 178.7585 -62.7182 60.3176 -59.3525 59.1708 -177.7934 56.9737 175.497 -61.4672 -174.7871 -54.5081 62.6282 66.7104 -173.0106 -55.8743 -54.9462 65.3329 -177.5308 148.9446 -32.9689 -92.3952 85.6913 28.3389 -153.5745 177.6838 -2.0732 -0.44 179.8029 -177.8659 4.123 0.2577 -177.7534 179.9196 0.09 0.2438 -179.5857 179.9263 -0.5665 -0.4241 179.083 0.1914 -179.9786 179.9508 -0.2191 0.1737 -179.3435 178.1696 -1.3476 -0.1396 179.7109 178.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.24899999999985 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74100 1.22741 0.97703 1.00827 1.06563 0.87446 1.79043 1.79783 1.80941 0.21185 0.21120 0.20906 0.60268 0.69063 0.84275 0.30062 0.55802 0.83664 1.13233 0.85945 0.94580 0.91429 1.04272 1.15049 1.26217 0.25008 0.40674 0.44809 1.15916 0.83104 0.84270 0.61956 1.02538 1.02949 1.06962 0.07628 0.16342 0.23174 1.15975 0.83037 0.88945 0.72884 0.92689 1.02105 0.99024 0.01292 0.21214 0.29003 1.17432 0.81418 0.72669 0.53596 0.90618 0.85404 0.85993 0.13341 0.02946 0.00782 1.17427 0.81420 0.72384 0.61991 0.84706 0.89838 0.92594 0.05058 0.13401 0.17687 1.17436 0.81394 0.74310 0.62122 0.91994 0.77690 0.88929 0.17218 0.04304 0.13476 1.17425 0.81418 0.71709 0.78411 0.89715 0.84844 0.93764 0.12103 0.17147 0.28935 1.17429 0.81417 0.73685 0.64709 0.94233 0.80834 0.90907 0.21685 0.06829 0.16392 1.17430 0.81392 0.75843 0.35000 0.90410 0.79136 0.93415 -0.21166 0.19276 -0.31430 1.17423 0.81431 0.72632 0.68509 0.91468 0.89334 0.91384 0.21286 0.17476 0.21534 1.17423 0.81432 0.72664 0.68262 0.92171 0.92411 0.87642 0.22938 0.23503 0.13460 1.17436 0.81396 0.74370 0.61313 0.87068 0.80014 0.94150 -0.00721 0.23254 0.02926 1.17436 0.81398 0.75477 0.54270 0.93645 0.76008 0.93597 0.15267 0.23788 0.14216 1.17433 0.81395 0.75232 0.53203 0.92825 0.76571 0.94531 0.04440 0.24380 0.19166 1.17436 0.81400 0.75484 0.52354 0.92281 0.76116 0.94653 -0.03754 0.22468 0.17576 1.17435 0.81399 0.75324 0.50940 0.93458 0.76868 0.93204 0.03836 0.21997 0.07413 1.17427 0.81426 0.76153 0.41213 0.84402 0.88865 0.91423 0.08342 0.06588 0.21343 1.17426 0.81435 0.77469 0.39162 0.93761 0.85449 0.84141 0.13211 0.15562 0.17200 1.17431 0.81424 0.76130 0.47982 0.87817 0.91351 0.84453 0.13031 0.18082 0.18248 0.52229 0.25868 0.51693 0.26572 0.51701 0.26137 0.52431 0.24770 0.51864 0.21464 0.51669 0.18704 0.51796 0.26180 0.51501 0.22955 0.51533 0.26811 0.51633 0.26753 0.51574 0.26369 0.51630 0.27373 0.51489 0.26679 0.51575 0.26614 0.51956 0.23857 0.52040 0.22572 0.51722 0.22101 0.51927 0.22966 0.51362 0.21169 0.51674 0.22754 0.50064 0.15700 0.51883 0.22794 -0.5652 0.7483 -2.5513 2.7181 -104.5002 -153.5071 -125.3702 -18.5805 3.6972 6.7608 23.2923 -25.7147 2.4223 -18.5805 3.6972 6.7608 -176.8124 -15.5104 -9.5583 21.0158 30.2331 -34.2286 -38.6934 8.8683 -15.6613 -27.1018 -7560.9128 -2773.6264 -787.1844 -355.0408 80.4145 -208.3209 41.6760 -3.4909 -13.2554 -2075.0862 -1576.9000 -590.0589 18.8129 23.3366 -46.7142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.24899999999985 AuxInfo=1/0/N:11,12,14,15,16,17,6,20,18,8,9,19,5,10,13,7,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,17.2/rA:42SONN2CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1s6;s3s7;s7;s5;s5;s1;s10;s10;s13s14;s13s15;s3;s3s4;s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.824856 0.000000 6.948721 3.785180 0.000000 8.048785 5.858576 2.273279 0.000000 4.247864 9.577872 10.364633 11.782776 0.000000 2.788718 8.786598 9.310066 10.577301 1.558519 0.000000 6.197472 1.474467 2.541864 4.518588 9.428105 8.457368 0.000000 1.893996 7.253195 7.904317 9.315417 2.601791 1.539953 6.947737 0.000000 6.928841 2.455716 1.467643 3.684398 10.044465 9.119858 1.565864 7.628388 0.000000 4.680733 2.412233 3.136904 4.960928 8.015918 6.979477 1.517762 5.488826 2.571418 0.000000 4.861532 9.608981 10.192086 11.660530 1.548228 2.582492 9.473633 3.159111 9.870988 8.144153 0.000000 4.875551 9.409599 10.756082 12.352631 1.548302 2.582512 9.478650 3.147557 10.244238 8.138408 2.554006 0.000000 1.833056 5.024670 5.310310 6.658081 5.515024 4.277779 4.367348 2.913505 5.156881 2.850136 5.875153 5.878340 0.000000 4.106195 3.686986 3.430793 4.672679 7.959954 6.721775 2.550039 5.359067 3.441143 1.416752 8.235552 8.239106 2.452220 0.000000 4.177579 2.788474 4.139641 6.108143 6.921578 6.060808 2.548716 4.524410 3.379862 1.415016 6.974228 6.958639 2.451679 2.435849 0.000000 2.775965 4.819677 4.565433 5.617446 6.832154 5.493604 3.848324 4.249086 4.661630 2.457549 7.221308 7.230587 1.419133 1.409031 2.818356 0.000000 2.878546 4.171759 5.125394 6.865904 5.579895 4.655296 3.849962 3.123348 4.620033 2.458781 5.733156 5.718981 1.416769 2.819575 1.411668 2.445754 0.000000 6.283367 4.740225 1.403139 2.303601 9.695786 8.601965 3.440291 7.301012 2.569260 3.437570 9.467460 10.270369 4.862602 3.393758 4.247853 4.166080 4.893641 0.000000 7.958548 4.674821 1.397741 1.347349 11.588147 10.454657 3.443605 9.085237 2.555956 4.204450 11.473486 12.003668 6.371920 4.240812 5.376554 5.413195 6.349279 2.247392 0.000000 7.047676 5.877971 2.233642 1.406459 10.651957 9.466323 4.498094 8.264974 3.666351 4.557425 10.464960 11.325848 5.791379 4.195662 5.508681 4.888098 6.060583 1.396545 2.186506 0.000000 4.928315 10.630429 11.301761 12.614230 1.110517 2.143121 10.431863 3.509249 11.051105 8.991383 2.157983 2.158581 6.381522 8.833212 7.952358 7.631276 6.584607 10.570782 12.491797 11.455402 0.000000 2.935301 9.121631 9.773333 10.969212 2.184177 1.108164 8.788228 2.169865 9.592353 7.293144 3.524247 2.811402 4.542940 6.915547 6.476572 5.635942 5.082079 9.116838 10.850259 9.924201 2.437472 0.000000 2.913255 9.250906 9.330440 10.418298 2.182850 1.108242 8.771168 2.170493 9.301907 7.284932 2.800316 3.524228 4.529684 6.902408 6.474125 5.619128 5.079614 8.478464 10.431708 9.232772 2.443629 1.780579 0.000000 6.649668 2.138969 2.749151 4.279448 10.145720 9.077895 1.111170 7.607225 2.183674 2.162770 10.303170 10.195412 4.865978 2.678540 3.419304 4.071480 4.596760 3.756572 3.210766 4.529798 11.111563 9.305130 9.375289 0.000000 2.467443 6.860904 8.044167 9.612671 2.900748 2.198916 6.751152 1.102852 7.588425 5.348686 3.597669 2.860871 3.057372 5.381108 4.288242 4.413064 2.973805 7.623395 9.240147 8.670580 3.871271 2.522267 3.100036 7.408654 0.000000 2.466915 7.035674 7.505068 8.989197 2.881294 2.198201 6.736781 1.102883 7.219919 5.347819 2.853424 3.548679 3.056481 5.382738 4.287401 4.414451 2.974026 6.851631 8.753667 7.877828 3.862924 3.099891 2.536920 7.509482 1.803641 0.000000 8.000344 2.643188 2.092082 3.983671 11.044434 10.163132 2.190249 8.656460 1.107496 3.505508 10.847979 11.174776 6.207883 4.405165 4.288107 5.691651 5.604656 3.387768 2.699121 4.280268 12.069428 10.630065 10.377391 2.537001 8.555972 8.241308 0.000000 6.737265 2.703881 2.114115 4.351934 9.491611 8.687968 2.183799 7.202021 1.103621 2.775797 9.181331 9.706171 5.029228 3.810239 3.119395 4.819830 4.296412 2.761767 3.385865 4.045553 10.519433 9.264435 8.869210 3.088039 7.185939 6.664480 1.787284 0.000000 5.943334 10.433496 11.149399 12.670971 2.197057 3.538172 10.391430 4.194468 10.769403 9.105174 1.105670 2.812966 6.926381 9.270918 7.879825 8.290935 6.690746 10.449393 12.454977 11.473803 2.478778 4.354279 3.776939 11.253606 4.493238 3.898952 11.713016 10.030549 0.000000 4.676915 8.696666 9.399772 10.991480 2.209483 2.921217 8.633787 2.922060 8.990232 7.375751 1.106435 2.816109 5.361764 7.617840 6.140251 6.737964 4.997903 8.753166 10.719745 9.832967 3.096383 3.928586 3.269392 9.517686 3.235600 2.341097 9.931691 8.253546 1.781427 0.000000 4.866553 9.932642 10.099657 11.408976 2.206003 2.795055 9.649490 3.447802 9.928319 8.305573 1.106182 3.523877 5.972643 8.286928 7.235522 7.228087 5.987343 9.245637 11.342639 10.147609 2.531396 3.789947 2.558662 10.463010 4.153820 3.035658 10.937272 9.240642 1.788236 1.789110 0.000000 4.693211 8.470574 10.025621 11.743674 2.208679 2.921712 8.640472 2.909983 9.410294 7.370347 2.813745 1.106341 5.366628 7.623152 6.122927 6.749622 4.982126 9.639369 11.301567 10.769534 3.096124 3.286300 3.923787 9.398920 2.363132 3.170990 10.298004 8.849648 3.167614 2.623221 3.833238 0.000000 5.955435 10.247265 11.681996 13.328173 2.197263 3.538082 10.397802 4.186347 11.123149 9.101403 2.814724 1.105632 6.930114 9.275242 7.867416 8.300022 6.679821 11.201920 12.959014 12.285235 2.478265 3.784152 4.354357 11.153938 3.913435 4.447569 12.026043 10.527368 2.621476 3.172991 3.832686 1.781786 0.000000 4.887639 9.595707 11.054444 12.593661 2.206167 2.793617 9.654187 3.426798 10.553667 8.292185 3.523899 1.106157 5.974567 8.289364 7.206048 7.240534 5.960442 10.611697 12.244568 11.622919 2.533811 2.570219 3.794297 10.276468 3.011127 4.102796 11.484380 10.115858 3.832219 3.834412 4.382988 1.788980 1.788251 0.000000 4.940221 4.062849 3.239763 4.041713 8.948908 7.649163 2.763127 6.349574 3.540079 2.183132 9.253696 9.261239 3.439364 1.096474 3.434293 2.165585 3.915980 3.319302 3.697231 3.806140 9.781010 7.781045 7.765703 2.471923 6.404335 6.406544 4.376279 4.168335 10.304307 8.667678 9.254108 8.677407 10.312222 9.263445 0.000000 5.053007 2.449319 4.485317 6.634524 7.259955 6.602269 2.745828 5.070773 3.433570 2.170231 7.189427 7.152725 3.442529 3.426457 1.094598 3.912574 2.175480 4.773778 5.759703 6.112297 8.337131 7.081701 7.092278 3.745645 4.712782 4.724159 4.160449 2.982400 7.995577 6.254838 7.540860 6.212050 7.963798 7.477112 4.338388 0.000000 2.873083 5.786041 5.150573 5.792003 7.113956 5.658439 4.720647 4.634382 5.475640 3.446034 7.611110 7.627749 2.184125 2.171888 3.913951 1.095625 3.441260 4.621029 5.803354 5.063623 7.791992 5.673325 5.652245 4.764628 4.924511 4.927762 6.486040 5.722020 8.703991 7.266116 7.525064 7.285591 8.719361 7.550677 2.485480 5.008107 0.000000 3.064147 4.791667 6.009876 7.826083 4.806348 4.126398 4.711542 2.608845 5.402888 3.439206 4.875921 4.843242 2.190251 3.913215 2.163689 3.445976 1.093917 5.750815 7.293512 6.963618 5.867521 4.666534 4.675444 5.539558 2.322537 2.331618 6.338454 4.914968 5.766881 4.070567 5.256482 4.030891 5.740366 5.200897 5.009663 2.486347 4.358610 0.000000 5.551645 4.764604 2.182995 3.371226 8.731704 7.700032 3.597122 6.413536 2.873204 3.239306 8.433154 9.344788 4.212450 3.287717 3.713515 3.793669 4.173708 1.086596 3.282860 2.273238 9.612877 8.289857 7.566488 4.155704 6.787135 5.882316 3.837382 2.687831 9.401689 7.712824 8.201082 8.726533 10.249486 9.747231 3.544398 4.248008 4.348608 4.930131 0.000000 8.750695 4.664849 2.186309 2.168862 12.381438 11.264020 3.630390 9.855640 2.865820 4.677949 12.303438 12.699494 7.093682 4.834612 5.892008 6.117054 6.989383 3.288365 1.088324 3.246201 13.309982 11.621389 11.309025 3.202044 9.917643 9.559215 2.609979 3.819647 13.271495 11.517286 12.234416 11.951908 13.650451 12.906622 4.225598 6.168364 6.532418 7.931007 4.277406 0.000000 7.793142 0.990920 4.013285 5.971782 10.555142 9.776997 2.033411 8.243604 2.678084 3.280154 10.564722 10.357638 5.983751 4.457819 3.771349 5.681964 5.160749 5.161555 4.689947 6.197905 11.612122 10.105246 10.239011 2.368215 7.839296 8.014678 2.441300 3.072114 11.370746 9.633817 10.889987 9.400785 11.175518 10.539304 4.654160 3.379756 6.597826 5.769646 5.340600 4.460277 0.000000 7.141955 6.866870 3.297635 2.177374 10.712457 9.496385 5.472461 8.420316 4.698591 5.340137 10.507320 11.516513 6.120774 4.802194 6.201029 5.239570 6.553799 2.239783 3.218666 1.087294 11.441520 9.958507 9.140004 5.510688 8.946600 8.034027 5.350494 4.976923 11.523065 9.960548 10.083720 11.048553 12.474510 11.821693 4.429906 6.875984 5.238515 7.421007 2.800695 4.239100 7.240895 0.000000 0.6196305 0.1092521 0.1023424 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 70610 LenC2= 11577 LenP2D= 35624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.89D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1204.07483363095 -1204.15506829249 -0.080234661546 -1204.43561835006 -0.280550057566 -1204.43703955109 -0.001421201026 -1204.47802574705 -0.040986195966 -1204.48003992825 -0.002014181197 -1204.48015169411 -0.000111765862 -1204.48018101441 -0.000029320297 -1204.48018546350 -0.000004449093 -1204.48027652639 -0.000091062886 -1204.48027678987 -0.000000263482 -1204.48027674462 0.000000045251 -1204.48027689502 -0.000000150401 -1204.48027690226 -0.000000007245 -1204.48027690257 -0.000000000305 -1204.48027690263 -0.000000000064 -1204.48027690261 0.000000000021 -1204.48027690 17 1.200842100735e+03 -6.082699093247e+03 2.047070651272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516430075. IVT= 213682 IEndB= 213682 NGot= 2818572288 MDV= 2310239226 LenX= 2310239226 LenY= 2310175281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22364491e-01 2.94389703e-01 -1.00373908e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014266712 0.032061412 0.018824134 0.009777529 0.021679130 -0.015546481 -0.019549742 0.037519447 -0.019762860 -0.001450465 -0.029381911 0.023025386 -0.011923461 -0.001444650 0.001343071 0.003575841 0.001935309 -0.001215655 -0.007802934 -0.010409056 0.005321478 0.005126203 -0.017359191 -0.007960290 0.001148225 -0.008198232 -0.000875887 -0.012044240 -0.000707189 -0.000339579 0.007416485 -0.007774988 0.002233244 0.005760776 0.001051869 -0.003486268 0.008330314 -0.002933003 0.001144612 -0.001992056 0.001928054 0.005664962 0.004874919 -0.000853657 -0.009090674 -0.003107268 0.001965618 0.014103428 -0.004143478 -0.000866146 -0.015340113 0.026122456 -0.004838804 -0.011521236 -0.032143859 0.010544359 0.010663564 0.027879061 -0.024727938 0.003253389 0.006917472 0.001134662 0.002013215 0.001256420 0.006913616 -0.002785702 0.000442154 0.000983567 0.006570538 -0.000873892 -0.007057579 0.011118880 -0.001380954 -0.001371443 -0.006556837 -0.001465162 -0.005444239 0.001884795 -0.007301614 0.002083853 0.000600466 0.003716783 0.006213644 -0.003881333 0.002640195 -0.006728206 -0.001028943 -0.006185726 0.000228416 -0.001646377 -0.000850964 0.000081695 0.007364311 -0.006725766 -0.000607935 -0.001088305 0.002924407 -0.005311441 -0.003097206 0.002013612 0.005785019 -0.004904186 -0.005412707 -0.000230257 0.003572966 -0.003960268 0.000454868 -0.005270601 0.004956980 -0.000140814 0.003651707 0.005900640 0.001246653 -0.002573401 0.002130307 0.001774556 -0.001215931 -0.004656536 0.001461606 0.000628488 -0.017928151 0.003349512 -0.004682079 0.003721753 -0.004010188 0.000887312 0.037519447 0.010046445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1204.50333138368 -1204.50342708367 -0.000095699996 -1204.50342750275 -0.000000419076 -1204.50373659389 -0.000309091142 -1204.50373581062 0.000000783265 -1204.50373727842 -0.000001467793 -1204.50373737217 -0.000000093749 -1204.50373740976 -0.000000037588 -1204.50373741169 -0.000000001932 -1204.50373741199 -0.000000000305 -1204.50373741196 0.000000000037 -1204.50373741197 -0.000000000017 -1204.50373741 12 1.199347297151e+03 -5.972658401086e+03 1.993071808297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516430075. IVT= 213682 IEndB= 213682 NGot= 2818572288 MDV= 2310239226 LenX= 2310239226 LenY= 2310175281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.086596 -18.780186 -14.061022 -13.982072 -9.976215 -9.959855 -9.946644 -9.941232 -9.929744 -9.927855 -9.916094 -9.911491 -9.911302 -9.911159 -9.910125 -9.909947 -9.908716 -9.904039 -9.887042 -9.886840 -7.687858 -5.711201 -5.706005 -5.697130 -0.949476 -0.934412 -0.814717 -0.789071 -0.750655 -0.728110 -0.703175 -0.682220 -0.680628 -0.662793 -0.630967 -0.618106 -0.593550 -0.568091 -0.552923 -0.540652 -0.524019 -0.515984 -0.495967 -0.486939 -0.478296 -0.455289 -0.430807 -0.422245 -0.417809 -0.409520 -0.402190 -0.396655 -0.395804 -0.388537 -0.379651 -0.377642 -0.367356 -0.364319 -0.357065 -0.352675 -0.342017 -0.337846 -0.331085 -0.322953 -0.314252 -0.313595 -0.296704 -0.289578 -0.288665 -0.279968 -0.275992 -0.254064 -0.250829 -0.231290 -0.229625 -0.208242 -0.202600 -0.183175 -0.043826 -0.040180 -0.018183 0.000091 0.019489 0.020907 0.028299 0.069100 0.079280 0.087808 0.088840 0.098955 0.099650 0.103179 0.105191 0.114963 0.118617 0.121162 0.126731 0.129395 0.135384 0.141636 0.143813 0.149973 0.153796 0.155780 0.161625 0.166841 0.167790 0.172229 0.181566 0.184645 0.188590 0.190677 0.195243 0.202200 0.211432 0.211955 0.228957 0.230173 0.239474 0.254221 0.255897 0.262338 0.268863 0.275934 0.281183 0.285587 0.291571 0.299365 0.304503 0.306841 0.314161 0.317506 0.323288 0.330260 0.332248 0.341589 0.345551 0.349173 0.355706 0.360293 0.365502 0.367290 0.370124 0.379491 0.387424 0.400654 0.401782 0.404591 0.411981 0.418461 0.422586 0.428564 0.434737 0.439475 0.443804 0.454154 0.464740 0.470272 0.475822 0.487316 0.494374 0.499570 0.511601 0.527968 0.537105 0.549679 0.558956 0.575483 0.602650 0.607148 0.615775 0.618996 0.624999 0.635097 0.650614 0.661400 0.672738 0.701259 0.710367 0.723411 0.764688 0.777582 0.795449 0.801466 0.831664 0.845103 0.850776 0.853741 0.887622 0.893483 0.901800 0.908119 0.917984 0.944230 0.951412 0.966474 0.975253 0.981661 0.995587 1.016895 1.035540 1.044497 1.049769 1.054250 1.055420 1.071917 1.086910 1.097440 1.102092 1.119797 1.124589 1.153506 1.165478 1.186464 1.192427 1.213645 1.230720 1.271728 1.274920 1.289677 1.312607 1.336493 1.371855 1.383769 1.436752 1.479798 1.492605 1.697924 5.135762 5.163767 5.315307 7.473029 22.304695 22.416905 22.457351 22.483524 22.516899 22.569841 22.572812 22.578943 22.614834 22.622559 22.641953 22.646851 22.657564 22.666614 22.728708 22.788083 31.443031 31.520162 41.494605 191.732991 121.096049 29.118295 22.045793 22.047954 15.959399 15.957426 15.955952 15.955867 15.957314 15.955913 15.954369 15.954487 15.960413 15.954629 15.954968 15.955938 15.954173 15.957799 15.957235 15.957309 18.392486 17.451926 17.460501 17.472799 2.465071 1.860808 1.945493 1.550753 1.475815 1.638313 1.713626 1.620729 1.619554 1.682646 1.751930 1.339859 1.690947 1.508653 1.510476 1.553790 1.586339 1.446753 1.314817 1.252597 1.473720 1.341724 1.209596 0.914748 1.174549 1.307179 1.276583 1.346858 1.256165 1.458196 1.291221 1.206673 1.020114 1.425262 1.308273 1.300119 1.276477 1.019063 1.026597 1.667420 1.146099 1.497341 1.806632 1.485867 1.249027 1.322759 1.653495 1.664344 1.658237 1.163947 1.893159 1.920260 1.279339 1.714644 1.404751 1.526800 1.758747 1.850373 1.547335 1.685719 2.270765 1.612775 1.136865 1.066738 1.274829 1.136631 1.048200 1.554767 1.221186 1.503542 1.704318 1.056529 1.177117 1.376189 1.611323 1.156787 1.220825 1.405270 1.381343 1.274373 1.390347 1.290549 1.001719 1.410543 1.339361 1.317459 1.376427 1.420052 1.290331 1.385927 1.043362 0.995898 1.476185 1.373093 1.419166 1.250125 1.073252 1.471281 1.218851 1.251831 1.283414 1.286571 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57.413131 57.402576 57.407460 57.402272 57.392012 57.397403 57.391880 57.390159 57.391673 57.371319 57.398549 57.383603 80.073545 80.069686 105.849319 495.284476 1.199347297151D+03 PT11460.900S 2017-08-31T14:37:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.245066 -0.412147 -0.048408 -0.061694 -0.041990 -0.365056 -0.288740 -0.754714 -0.481184 0.606935 -0.724773 -0.719067 -0.212057 -0.451018 -0.391761 -0.260130 -0.218723 -0.171828 -0.248156 -0.359502 0.219032 0.217356 0.221623 0.227988 0.266724 0.296269 0.220243 0.255440 0.216561 0.216143 0.220573 0.209971 0.218323 0.218112 0.241873 0.253883 0.261768 0.251074 0.274686 0.255713 0.342356 0.253234 0.00000 -9.95986 -9.94664 -9.94123 -9.92974 -9.92785 -9.91609 -9.91149 -9.91130 -9.91116 -9.91013 -9.90995 -9.90872 -9.90404 -9.88704 -9.88684 -7.68786 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-0.19941 -0.01107 0.00320 -1.15354 1.85095 0.37078 0.07273 -1.93554 -0.31174 0.46800 0.54734 1.20871 0.00593 -0.31452 0.90334 0.35515 0.21804 0.24291 -2.41448 0.14688 -0.00562 -0.00909 -0.00936 0.00004 -0.02384 -0.06986 -0.09379 0.01391 0.05145 -0.02377 0.00102 0.03687 0.00815 0.00008 -0.01012 -0.00041 -0.00254 0.00003 -0.00552 -0.00879 0.04278 -0.09523 -0.00003 -0.00019 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74105 1.22734 0.97806 1.00750 1.07608 0.87145 1.78923 1.81026 1.79574 0.21199 0.20936 0.21155 0.58611 0.84707 0.66289 0.31967 0.91095 0.54246 1.13237 0.85944 0.94512 0.93094 1.09828 1.28906 1.04434 0.34425 0.49204 0.31939 1.15925 0.83106 0.83862 0.66238 1.01259 1.05836 1.00882 0.12124 0.27994 0.12884 1.15987 0.83029 0.89390 0.76649 1.00414 0.87331 1.01380 0.19036 0.16458 0.20263 1.17437 0.81419 0.72471 0.55603 0.88570 0.85079 0.85938 0.11747 0.00910 0.04275 1.17431 0.81419 0.72130 0.64677 0.83759 0.92705 0.88865 0.03827 0.17575 0.14747 1.17446 0.81398 0.74132 0.62877 0.92425 0.86157 0.75667 0.16314 0.11187 0.05178 1.17434 0.81420 0.71784 0.78544 0.85155 0.94507 0.83977 0.12266 0.30742 0.15847 1.17434 0.81418 0.73786 0.64260 0.94521 0.88692 0.80372 0.18512 0.11774 0.12373 1.17434 0.81400 0.75349 0.38877 0.88595 0.79836 0.91957 -0.17796 0.20066 -0.22734 1.17427 0.81435 0.72488 0.69449 0.91462 0.87925 0.90711 0.22692 0.16023 0.21234 1.17426 0.81435 0.72481 0.69521 0.91633 0.88991 0.89498 0.23295 0.17770 0.18916 1.17445 0.81398 0.74380 0.66891 0.85089 0.79063 0.92258 0.00916 0.25208 -0.03302 1.17439 0.81400 0.75293 0.54995 0.92484 0.76508 0.92116 0.15545 0.24775 0.09985 1.17438 0.81397 0.74918 0.57639 0.90714 0.75537 0.95068 0.02950 0.22977 0.21907 1.17436 0.81410 0.75102 0.53322 0.89897 0.78215 0.93754 -0.04519 0.22358 0.17350 1.17434 0.81405 0.74742 0.54442 0.92934 0.78872 0.90676 0.02870 0.25155 -0.02929 1.17436 0.81426 0.76270 0.42900 0.90812 0.82139 0.87260 0.14274 0.16217 0.07016 1.17437 0.81440 0.77591 0.40578 0.85844 0.88722 0.84042 0.12576 0.18904 0.13861 1.17438 0.81429 0.76239 0.49029 0.82466 0.86169 0.91507 0.10187 0.21017 0.17871 0.51700 0.27514 0.51243 0.26891 0.51232 0.27077 0.51568 0.25925 0.51223 0.21217 0.51238 0.21439 0.51339 0.27385 0.51050 0.23618 0.51079 0.27341 0.51150 0.28253 0.51095 0.27216 0.51156 0.28074 0.51082 0.27371 0.51094 0.27183 0.51483 0.24093 0.51241 0.22038 0.51417 0.24161 0.51818 0.23949 0.51004 0.21408 0.51288 0.23263 0.48899 0.16632 0.51387 0.23285 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.201257 -0.455241 -0.101111 -0.099373 -0.034476 -0.371366 -0.227807 -0.716745 -0.431416 0.470154 -0.708441 -0.709644 -0.193467 -0.405410 -0.405445 -0.243258 -0.156013 -0.157512 -0.209938 -0.333519 0.207860 0.218654 0.216907 0.225067 0.275605 0.273226 0.212753 0.253323 0.215798 0.205966 0.216890 0.207704 0.215469 0.217231 0.244234 0.267206 0.244214 0.242331 0.275878 0.254486 0.344691 0.253278 0.00000 8.35951519e-01 2.29693125e-01 -1.66278499e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1248 0.5838 -4.2264 4.7663 -120.1333 -133.1126 -133.1689 -16.4097 17.9787 4.1770 8.6716 -4.3076 -4.3640 -16.4097 17.9787 4.1770 91.3458 42.4817 -84.0743 -6.9603 102.5573 -170.9887 9.9209 22.4049 -19.8918 -17.7903 -11739.0691 -1110.3837 -1506.4803 -728.5954 1264.1168 -152.6275 167.4066 644.6416 192.2149 -2239.0094 -2438.6669 -419.0281 165.2069 206.6100 -113.6396 0 -1204.5037374 3.802E-9 2.566E-5 6.4471417,-3.2026235,-3.2445181,-12.2001906,13.3666908,3.1055182 C01 [X(C16H22N2O1S1)] 0.8359515 0.2296931 -1.662785 @ -0.000041666 0.000024764 -0.000018242 -0.000015991 0.000007398 -0.000019124 -0.000081745 -0.000041726 0.000038275 0.000004727 -0.000016840 -0.000027109 0.000070099 -0.000007034 0.000012090 0.000026766 -0.000000621 0.000072776 0.000047547 0.000056634 0.000014182 -0.000048761 0.000000167 -0.000053818 -0.000005640 -0.000041747 0.000008040 -0.000063995 0.000015063 0.000083445 -0.000030468 -0.000031179 -0.000003562 -0.000021870 0.000048755 -0.000043241 0.000023129 -0.000021978 0.000004727 0.000018397 0.000010010 -0.000029207 0.000034097 -0.000019794 -0.000030482 0.000028904 0.000005955 0.000007497 -0.000002527 0.000014290 0.000001527 0.000000976 -0.000015465 -0.000009126 0.000072047 0.000045437 -0.000006775 0.000010857 0.000026229 0.000005800 -0.000029923 0.000006059 -0.000010478 -0.000016109 -0.000005102 -0.000010306 -0.000001670 0.000003406 -0.000027577 -0.000006096 -0.000011053 -0.000023897 0.000025869 -0.000015612 0.000017556 0.000000462 0.000010404 0.000017099 0.000006829 0.000003354 0.000005040 -0.000009147 0.000011439 -0.000009410 -0.000002542 -0.000006216 0.000000862 0.000010901 0.000028040 0.000013190 0.000007288 -0.000004516 -0.000019773 0.000024121 -0.000037018 0.000021054 -0.000003326 -0.000000640 0.000002095 0.000001448 -0.000017742 -0.000005863 -0.000000310 0.000000257 -0.000004374 -0.000006843 0.000006252 0.000002646 -0.000010826 -0.000016324 -0.000001843 -0.000020450 -0.000014027 -0.000002627 -0.000002923 0.000021484 0.000014819 -0.000002695 -0.000009587 -0.000000109 0.000022601 -0.000003601 0.000021038 -0.000011543 -0.000007571 -0.000006818 268.24899999999985 AuxInfo=1/0/N:11,12,14,15,16,17,6,20,18,8,9,19,5,10,13,7,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,17.2/rA:42SONN2CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1s6;s3s7;s7;s5;s5;s1;s10;s10;s13s14;s13s15;s3;s3s4;s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000156267 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.24899999999985 0 1 AuxInfo=1/0/N:11,12,14,15,16,17,6,20,18,8,9,19,5,10,13,7,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,17.2/rA:42SONN2CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1s6;s3s7;s7;s5;s5;s1;s10;s10;s13s14;s13s15;s3;s3s4;s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22181.inp" -scrdir="/scratch/" chk=000156267-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000048 0.104232 0.026542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.612242e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1575.7355284712 252 580 252 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.24899999999985 AuxInfo=1/0/N:11,12,14,15,16,17,6,20,18,8,9,19,5,10,13,7,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,17.2/rA:42SONN2CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1s6;s3s7;s7;s5;s5;s1;s10;s10;s13s14;s13s15;s3;s3s4;s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.824856 0.000000 6.948721 3.785180 0.000000 8.048784 5.858577 2.273280 0.000000 4.247864 9.577872 10.364633 11.782776 0.000000 2.788719 8.786599 9.310067 10.577301 1.558519 0.000000 6.197471 1.474467 2.541865 4.518588 9.428105 8.457369 0.000000 1.893997 7.253194 7.904317 9.315417 2.601792 1.539954 6.947737 0.000000 6.928841 2.455716 1.467643 3.684398 10.044464 9.119859 1.565865 7.628388 0.000000 4.680733 2.412232 3.136904 4.960929 8.015919 6.979478 1.517762 5.488826 2.571418 0.000000 4.861532 9.608980 10.192086 11.660529 1.548228 2.582492 9.473632 3.159111 9.870988 8.144153 0.000000 4.875551 9.409599 10.756082 12.352631 1.548302 2.582512 9.478650 3.147557 10.244238 8.138408 2.554006 0.000000 1.833056 5.024669 5.310310 6.658081 5.515024 4.277780 4.367347 2.913505 5.156881 2.850136 5.875153 5.878340 0.000000 4.106195 3.686986 3.430793 4.672680 7.959954 6.721776 2.550038 5.359067 3.441143 1.416752 8.235552 8.239106 2.452220 0.000000 4.177579 2.788473 4.139641 6.108143 6.921577 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2.881294 2.198202 6.736781 1.102883 7.219919 5.347819 2.853423 3.548679 3.056481 5.382738 4.287401 4.414451 2.974025 6.851631 8.753666 7.877828 3.862924 3.099891 2.536920 7.509481 1.803640 0.000000 8.000344 2.643189 2.092082 3.983671 11.044434 10.163133 2.190249 8.656460 1.107496 3.505508 10.847979 11.174776 6.207883 4.405165 4.288108 5.691651 5.604657 3.387769 2.699120 4.280267 12.069428 10.630066 10.377391 2.537001 8.555972 8.241308 0.000000 6.737265 2.703880 2.114115 4.351934 9.491611 8.687969 2.183799 7.202020 1.103621 2.775797 9.181331 9.706171 5.029227 3.810239 3.119395 4.819830 4.296413 2.761768 3.385865 4.045553 10.519433 9.264435 8.869210 3.088038 7.185939 6.664480 1.787285 0.000000 5.943335 10.433495 11.149400 12.670971 2.197058 3.538172 10.391430 4.194468 10.769403 9.105174 1.105671 2.812966 6.926381 9.270918 7.879825 8.290935 6.690746 10.449394 12.454977 11.473803 2.478779 4.354280 3.776940 11.253605 4.493238 3.898952 11.713017 10.030550 0.000000 4.676915 8.696665 9.399772 10.991480 2.209483 2.921217 8.633787 2.922060 8.990232 7.375751 1.106435 2.816108 5.361764 7.617841 6.140251 6.737964 4.997902 8.753166 10.719744 9.832967 3.096383 3.928586 3.269393 9.517685 3.235600 2.341097 9.931691 8.253546 1.781427 0.000000 4.866553 9.932642 10.099658 11.408976 2.206004 2.795054 9.649490 3.447803 9.928319 8.305573 1.106183 3.523877 5.972643 8.286929 7.235522 7.228087 5.987343 9.245638 11.342639 10.147609 2.531396 3.789947 2.558662 10.463010 4.153820 3.035659 10.937273 9.240642 1.788237 1.789110 0.000000 4.693211 8.470573 10.025621 11.743674 2.208679 2.921712 8.640472 2.909982 9.410294 7.370348 2.813745 1.106341 5.366628 7.623152 6.122927 6.749621 4.982125 9.639369 11.301566 10.769534 3.096124 3.286300 3.923787 9.398920 2.363132 3.170989 10.298004 8.849648 3.167614 2.623221 3.833239 0.000000 5.955436 10.247264 11.681996 13.328173 2.197263 3.538082 10.397802 4.186347 11.123150 9.101404 2.814725 1.105632 6.930115 9.275242 7.867416 8.300022 6.679821 11.201920 12.959014 12.285235 2.478265 3.784152 4.354358 11.153937 3.913436 4.447569 12.026043 10.527369 2.621476 3.172991 3.832687 1.781787 0.000000 4.887638 9.595706 11.054444 12.593661 2.206166 2.793616 9.654186 3.426797 10.553667 8.292185 3.523898 1.106157 5.974567 8.289364 7.206047 7.240533 5.960441 10.611697 12.244567 11.622918 2.533810 2.570217 3.794297 10.276468 3.011127 4.102795 11.484380 10.115858 3.832219 3.834411 4.382988 1.788980 1.788251 0.000000 4.940221 4.062849 3.239763 4.041713 8.948909 7.649164 2.763128 6.349574 3.540079 2.183133 9.253696 9.261239 3.439364 1.096474 3.434293 2.165585 3.915981 3.319302 3.697230 3.806140 9.781011 7.781046 7.765702 2.471924 6.404335 6.406545 4.376279 4.168335 10.304308 8.667678 9.254108 8.677407 10.312223 9.263445 0.000000 5.053007 2.449319 4.485318 6.634525 7.259955 6.602269 2.745829 5.070773 3.433570 2.170232 7.189426 7.152725 3.442529 3.426457 1.094598 3.912574 2.175480 4.773780 5.759703 6.112298 8.337131 7.081701 7.092278 3.745645 4.712782 4.724159 4.160450 2.982401 7.995577 6.254838 7.540861 6.212050 7.963798 7.477111 4.338389 0.000000 2.873083 5.786041 5.150574 5.792003 7.113956 5.658439 4.720647 4.634382 5.475641 3.446035 7.611110 7.627749 2.184125 2.171888 3.913952 1.095626 3.441261 4.621029 5.803354 5.063623 7.791993 5.673326 5.652245 4.764629 4.924511 4.927763 6.486041 5.722020 8.703992 7.266116 7.525064 7.285591 8.719362 7.550677 2.485480 5.008108 0.000000 3.064147 4.791667 6.009877 7.826083 4.806348 4.126398 4.711543 2.608845 5.402888 3.439207 4.875921 4.843242 2.190250 3.913216 2.163689 3.445976 1.093917 5.750815 7.293511 6.963618 5.867521 4.666534 4.675443 5.539558 2.322536 2.331618 6.338455 4.914968 5.766881 4.070567 5.256482 4.030891 5.740365 5.200896 5.009663 2.486348 4.358610 0.000000 5.551645 4.764604 2.182995 3.371226 8.731704 7.700032 3.597123 6.413536 2.873204 3.239307 8.433154 9.344788 4.212450 3.287718 3.713515 3.793669 4.173709 1.086596 3.282859 2.273237 9.612878 8.289857 7.566488 4.155704 6.787135 5.882317 3.837382 2.687832 9.401690 7.712825 8.201083 8.726533 10.249487 9.747231 3.544397 4.248009 4.348608 4.930131 0.000000 8.750695 4.664850 2.186309 2.168862 12.381438 11.264021 3.630390 9.855640 2.865820 4.677949 12.303439 12.699494 7.093682 4.834612 5.892009 6.117055 6.989384 3.288365 1.088325 3.246202 13.309983 11.621389 11.309025 3.202045 9.917643 9.559216 2.609979 3.819648 13.271496 11.517287 12.234417 11.951908 13.650452 12.906622 4.225598 6.168365 6.532419 7.931007 4.277406 0.000000 7.793141 0.990921 4.013285 5.971783 10.555141 9.776998 2.033411 8.243604 2.678085 3.280154 10.564721 10.357637 5.983750 4.457819 3.771349 5.681964 5.160750 5.161556 4.689947 6.197905 11.612121 10.105246 10.239011 2.368215 7.839295 8.014677 2.441300 3.072113 11.370746 9.633817 10.889987 9.400784 11.175518 10.539303 4.654161 3.379756 6.597827 5.769646 5.340600 4.460278 0.000000 7.141955 6.866869 3.297635 2.177374 10.712457 9.496385 5.472461 8.420316 4.698590 5.340137 10.507320 11.516513 6.120774 4.802194 6.201028 5.239571 6.553800 2.239782 3.218666 1.087294 11.441520 9.958507 9.140003 5.510689 8.946600 8.034027 5.350493 4.976923 11.523065 9.960548 10.083720 11.048553 12.474510 11.821692 4.429905 6.875984 5.238515 7.421007 2.800694 4.239100 7.240895 0.000000 C16H22N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.24899999999985 AuxInfo=1/0/N:11,12,14,15,16,17,6,20,18,8,9,19,5,10,13,7,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.3,14.3,15.3,17.2/rA:42SONN2CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1s6;s3s7;s7;s5;s5;s1;s10;s10;s13s14;s13s15;s3;s3s4;s4s18;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6196304 0.1092521 0.1023424 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 70610 LenC2= 11577 LenP2D= 35624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.89D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1204.10671925846 -1204.16171871663 -0.054999458166 -1204.45149666226 -0.289777945633 -1204.43934878384 0.012147878419 -1204.49907564422 -0.059726860376 -1204.50308051593 -0.004004871718 -1204.50335076010 -0.000270244167 -1204.50340997981 -0.000059219708 -1204.50341767067 -0.000007690861 -1204.50370289073 -0.000285220065 -1204.50370320163 -0.000000310898 -1204.50370324682 -0.000000045191 -1204.50370343326 -0.000000186439 -1204.50370344920 -0.000000015938 -1204.50370345026 -0.000000001061 -1204.50370345042 -0.000000000161 -1204.50370345047 -0.000000000048 -1204.50370345 17 1.199347496238e+03 -5.972658966954e+03 1.993072238795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516430495. IVT= 214102 IEndB= 214102 NGot= 2818572288 MDV= 2310238806 LenX= 2310238806 LenY= 2310174861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228799. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.30D+02 9.51D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 9.81D+01 1.67D+00. 126 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.75D-01 9.04D-02. 126 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.60D-04 1.26D-03. 77 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 3.81D-08 1.56D-05. 7 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.48D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 9.06D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 590 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.792 13.358 192.557 -15.813 17.364 142.055 448.758 31.246 371.156 -43.354 63.899 249.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2808.600S 2017-08-31T14:41:30.000+02:00 -88.08659 -18.78018 -14.06100 -13.98205 -9.97621 -9.95985 -9.94662 -9.94123 -9.92974 -9.92784 -9.91609 -9.91150 -9.91130 -9.91116 -9.91013 -9.90992 -9.90872 -9.90403 -9.88704 -9.88684 -7.68786 -5.71120 -5.70600 -5.69713 -0.94947 -0.93440 -0.81471 -0.78908 -0.75065 -0.72811 -0.70317 -0.68222 -0.68063 -0.66279 -0.63097 -0.61811 -0.59355 -0.56809 -0.55292 -0.54064 -0.52402 -0.51598 -0.49597 -0.48694 -0.47830 -0.45529 -0.43080 -0.42224 -0.41781 -0.40952 -0.40219 -0.39665 -0.39580 -0.38853 -0.37965 -0.37764 -0.36735 -0.36431 -0.35705 -0.35267 -0.34202 -0.33785 -0.33109 -0.32295 -0.31425 -0.31359 -0.29670 -0.28958 -0.28867 -0.27997 -0.27599 -0.25406 -0.25082 -0.23129 -0.22962 -0.20823 -0.20259 -0.18317 -0.04383 -0.04018 -0.01817 0.00008 0.01949 0.02093 0.02829 0.06911 0.07928 0.08781 0.08885 0.09896 0.09965 0.10319 0.10519 0.11497 0.11863 0.12116 0.12673 0.12940 0.13539 0.14164 0.14382 0.14998 0.15380 0.15579 0.16163 0.16685 0.16780 0.17223 0.18157 0.18465 0.18859 0.19068 0.19524 0.20221 0.21143 0.21196 0.22898 0.23019 0.23948 0.25423 0.25593 0.26235 0.26889 0.27593 0.28119 0.28558 0.29157 0.29939 0.30450 0.30687 0.31418 0.31753 0.32333 0.33028 0.33226 0.34164 0.34557 0.34917 0.35571 0.36033 0.36551 0.36729 0.37013 0.37950 0.38745 0.40065 0.40178 0.40458 0.41199 0.41845 0.42260 0.42857 0.43478 0.43949 0.44382 0.45416 0.46477 0.47029 0.47584 0.48731 0.49437 0.49957 0.51160 0.52797 0.53711 0.54968 0.55897 0.57547 0.60267 0.60719 0.61577 0.61899 0.62498 0.63509 0.65060 0.66141 0.67274 0.70125 0.71039 0.72344 0.76470 0.77759 0.79545 0.80146 0.83167 0.84511 0.85078 0.85372 0.88761 0.89352 0.90180 0.90813 0.91799 0.94423 0.95141 0.96648 0.97528 0.98166 0.99558 1.01690 1.03553 1.04449 1.04978 1.05425 1.05543 1.07191 1.08693 1.09745 1.10210 1.11980 1.12459 1.15351 1.16549 1.18646 1.19243 1.21366 1.23072 1.27172 1.27492 1.28968 1.31261 1.33649 1.37186 1.38377 1.43677 1.47979 1.49262 1.69792 5.13575 5.16377 5.31531 7.47304 22.30469 22.41693 22.45738 22.48352 22.51691 22.56984 22.57281 22.57895 22.61484 22.62256 22.64197 22.64685 22.65757 22.66661 22.72870 22.78808 31.44305 31.52018 41.49461 191.73299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.201082 -0.455300 -0.101245 -0.099470 -0.034688 -0.371160 -0.227702 -0.716764 -0.431492 0.470263 -0.708378 -0.709580 -0.193471 -0.405521 -0.405465 -0.243165 -0.155945 -0.157425 -0.209718 -0.333462 0.207881 0.218619 0.216886 0.225035 0.275622 0.273243 0.212757 0.253330 0.215797 0.205958 0.216888 0.207699 0.215467 0.217224 0.244270 0.267207 0.244161 0.242335 0.275857 0.254436 0.344690 0.253243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O N N C C C C C C C C C C C C C C C C 0.201082 -0.110610 -0.101245 -0.099470 0.173193 0.064345 -0.002667 -0.167899 0.034595 0.470263 -0.069736 -0.069188 -0.193471 -0.161251 -0.138258 0.000996 0.086390 0.118432 0.044718 -0.080219 0.00000 -9.85692601e-01 1.45679443e+00 6.50509524e-01 2.88792279e+02 1.33584328e+01 1.92557038e+02 -1.58125928e+01 1.73637981e+01 1.42055385e+02 -8.7766 -0.0019 -0.0017 -0.0011 2.9157 6.7281 10.5119 19.7770 28.8466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1805 19.7316 28.6389 30.6309 48.8366 52.7453 82.0070 87.1413 91.4279 130.2754 152.3763 167.3320 199.8950 221.6084 235.7149 247.6368 271.1165 274.3943 301.7841 328.1751 339.3089 357.2958 364.4814 400.8097 405.5168 422.7117 486.0442 518.5340 542.1601 619.0475 628.3048 634.8712 653.0013 720.4622 724.2627 728.3063 737.4914 766.3367 771.3156 779.8503 787.7828 826.2766 838.4284 843.8244 879.2794 913.1595 941.2296 946.2514 953.9483 954.3078 969.5577 972.2666 982.0952 1003.8406 1006.2611 1008.9195 1027.6033 1053.5500 1072.4404 1088.3280 1106.6499 1120.6233 1126.3036 1150.2125 1155.1631 1192.0013 1197.4493 1198.7404 1216.7162 1221.6423 1247.1257 1263.9672 1281.7585 1290.1279 1302.3356 1312.4556 1328.5154 1335.3412 1336.9244 1353.3901 1358.3142 1368.3265 1379.4134 1395.9319 1398.4717 1408.5877 1438.6145 1454.1701 1461.2802 1465.5708 1468.0126 1478.4746 1478.7216 1484.1884 1488.6355 1490.5627 1574.1452 1611.5067 2962.6119 2963.3546 2970.2088 2973.5760 2983.8946 2997.2320 3016.5272 3034.0858 3062.5220 3068.0693 3070.3414 3072.4261 3077.7513 3096.0319 3125.0797 3146.8233 3148.6550 3167.6277 3223.5718 3226.8313 3255.6108 3558.5165 5.5606 5.0154 3.5388 3.4716 4.5674 4.2376 3.1976 3.8186 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